[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

C21H24N2O6S — CID 24817979

IUPAC[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-14-4-6-17(7-5-14)21(26)15(2)29-20(25)12-13-22-30(27,28)19-10-8-18(9-11-19)23-16(3)24/h4-11,15,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyLHCODTVGPCWAML-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.44
Rot. Bonds9

About [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (PubChem CID 24817979) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
PubChem CID24817979
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H24N2O6S/c1-14-4-6-17(7-5-14)21(26)15(2)29-20(25)12-13-22-30(27,28)19-10-8-18(9-11-19)23-16(3)24/h4-11,15,22H,12-13H2,1-3H3,(H,23,24)
InChIKeyLHCODTVGPCWAML-UHFFFAOYSA-N
XLogP2.44
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 882656

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate (CID 24817979) is [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)OC(C)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
The InChIKey is LHCODTVGPCWAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-4-6-17(7-5-14)21(26)15(2)29-20(25)12-13-22-30(27,28)19-10-8-18(9-11-19)23-16(3)24/h4-11,15,22H,12-13H2,1-3H3,(H,23,24).
What are the key properties of [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate?
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate has a molecular weight of 432.50 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 24817979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).